methyl 2-(4-aminophenyl)-4-methylpyrimidine-5-carboxylate

C13H13N3O2 — CID 100802255

IUPACmethyl 2-(4-aminophenyl)-4-methylpyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(N)cc2)nc1C
InChIInChI=1S/C13H13N3O2/c1-8-11(13(17)18-2)7-15-12(16-8)9-3-5-10(14)6-4-9/h3-7H,14H2,1-2H3
InChIKeyZWBLSIIZJDAROY-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.82
Rot. Bonds2

About methyl 2-(4-aminophenyl)-4-methylpyrimidine-5-carboxylate

methyl 2-(4-aminophenyl)-4-methylpyrimidine-5-carboxylate (PubChem CID 100802255) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is methyl 2-(4-aminophenyl)-4-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-aminophenyl)-4-methylpyrimidine-5-carboxylate
PubChem CID100802255
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Namemethyl 2-(4-aminophenyl)-4-methylpyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(N)cc2)nc1C
InChIInChI=1S/C13H13N3O2/c1-8-11(13(17)18-2)7-15-12(16-8)9-3-5-10(14)6-4-9/h3-7H,14H2,1-2H3
InChIKeyZWBLSIIZJDAROY-UHFFFAOYSA-N
XLogP1.82
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxylic acid
CID 30031621
methyl 4-chloro-2-(4-chlorophenyl)pyrimidine-5-carboxylate
CID 82169038
ethyl 2-(4-aminophenyl)-4-(dimethylamino)pyrimidine-5-carboxylate
CID 59517572
methyl 4-chloro-2-(4-methoxyphenyl)pyrimidine-5-carboxylate
CID 82169044
methyl 3-amino-2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]propanoate
CID 156534852
methyl 4-amino-2-(3-bromophenyl)pyrimidine-5-carboxylate
CID 116646647
methyl 4-(dimethylamino)-2-pyridin-4-ylpyrimidine-5-carboxylate
CID 116865102
N-(3,4-dimethoxyphenyl)-4-methyl-2-(4-methylphenyl)pyrimidine-5-carboxamide
CID 53080300
ethyl 4-[(4-methyl-2-phenylpyrimidine-5-carbonyl)amino]benzoate
CID 53080370
ethyl 4-amino-2-(4-tert-butylphenyl)pyrimidine-5-carboxylate
CID 82168426
ethyl 2-(3-ethyl-2-pyridinyl)-4-methylpyrimidine-5-carboxylate
CID 102972459
N-[1-(4-chlorophenyl)ethyl]-2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
CID 132657337

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-aminophenyl)-4-methylpyrimidine-5-carboxylate?
The IUPAC name of methyl 2-(4-aminophenyl)-4-methylpyrimidine-5-carboxylate (CID 100802255) is methyl 2-(4-aminophenyl)-4-methylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-(4-aminophenyl)-4-methylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-(4-aminophenyl)-4-methylpyrimidine-5-carboxylate is COC(=O)c1cnc(-c2ccc(N)cc2)nc1C.
What is the InChIKey of methyl 2-(4-aminophenyl)-4-methylpyrimidine-5-carboxylate?
The InChIKey is ZWBLSIIZJDAROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-8-11(13(17)18-2)7-15-12(16-8)9-3-5-10(14)6-4-9/h3-7H,14H2,1-2H3.
What are the key properties of methyl 2-(4-aminophenyl)-4-methylpyrimidine-5-carboxylate?
methyl 2-(4-aminophenyl)-4-methylpyrimidine-5-carboxylate has a molecular weight of 243.27 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-aminophenyl)-4-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 100802255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).